methyl 3-benzamido-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 856684
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(ccc1)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1cccc(c1)C
• InChI: InChI=1S/C29H30N4O4/c1-19-8-6-9-20(14-19)16-30-22-15-24-25(32-28(34)21-10-4-3-5-11-21)26(29(35)36-2)33(27(24)31-17-22)18-23-12-7-13-37-23/h3-6,8-11,14-15,17,23,30H,7,12-13,16,18H2,1-2H3,(H,32,34)
• InChIKey: ANCOJCFCONWPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3-methylbenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.2321277
• LogD (pH = 7.4): 5.2399964
• Log P: 5.240098
• 摩尔折射率: 145.3755 cm^3
• 极化性: 54.439487 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.26
• LOG S: -8.33
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8